(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide

C31H39N3O2 — CID 10005618

IUPAC(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
SMILESCNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1ccccc1
InChIInChI=1S/C31H39N3O2/c1-31(2,32-3)20-11-16-29(35)34(5)28(23-25-17-18-26-14-9-10-15-27(26)22-25)30(36)33(4)21-19-24-12-7-6-8-13-24/h6-18,22,28,32H,19-21,23H2,1-5H3/b16-11+/t28-/m1/s1
InChIKeyCOPOOZYPAUETCC-FEBJRPPSSA-N
MW485.67 g/mol
LogP4.85
Rot. Bonds11

About (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide

(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide (PubChem CID 10005618) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide.

Molecular Properties

Compound Name(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
PubChem CID10005618
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Name(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
SMILESCNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1ccccc1
InChIInChI=1S/C31H39N3O2/c1-31(2,32-3)20-11-16-29(35)34(5)28(23-25-17-18-26-14-9-10-15-27(26)22-25)30(36)33(4)21-19-24-12-7-6-8-13-24/h6-18,22,28,32H,19-21,23H2,1-5H3/b16-11+/t28-/m1/s1
InChIKeyCOPOOZYPAUETCC-FEBJRPPSSA-N
XLogP4.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?
The IUPAC name of (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide (CID 10005618) is (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide.
What is the SMILES notation for (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?
The canonical SMILES for (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide is CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1ccccc1.
What is the InChIKey of (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?
The InChIKey is COPOOZYPAUETCC-FEBJRPPSSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-31(2,32-3)20-11-16-29(35)34(5)28(23-25-17-18-26-14-9-10-15-27(26)22-25)30(36)33(4)21-19-24-12-7-6-8-13-24/h6-18,22,28,32H,19-21,23H2,1-5H3/b16-11+/t28-/m1/s1.
What are the key properties of (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?
(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide has a molecular weight of 485.67 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide is sourced from PubChem (CID 10005618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).